benzotriazol-1-yl 4-[4-[4-(4-cyclohexylphenyl)piperazin-1-yl]piperidin-1-yl]benzoate

C34H40N6O2 — CID 20655239

IUPACbenzotriazol-1-yl 4-[4-[4-(4-cyclohexylphenyl)piperazin-1-yl]piperidin-1-yl]benzoate
SMILESO=C(On1nnc2ccccc21)c1ccc(N2CCC(N3CCN(c4ccc(C5CCCCC5)cc4)CC3)CC2)cc1
InChIInChI=1S/C34H40N6O2/c41-34(42-40-33-9-5-4-8-32(33)35-36-40)28-12-16-29(17-13-28)37-20-18-31(19-21-37)39-24-22-38(23-25-39)30-14-10-27(11-15-30)26-6-2-1-3-7-26/h4-5,8-17,26,31H,1-3,6-7,18-25H2
InChIKeyKRZNXHNJFIMBEG-UHFFFAOYSA-N
MW564.73 g/mol
LogP5.54
Rot. Bonds6

About benzotriazol-1-yl 4-[4-[4-(4-cyclohexylphenyl)piperazin-1-yl]piperidin-1-yl]benzoate

benzotriazol-1-yl 4-[4-[4-(4-cyclohexylphenyl)piperazin-1-yl]piperidin-1-yl]benzoate (PubChem CID 20655239) has the molecular formula C34H40N6O2 and a molecular weight of 564.73 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[4-[4-(4-cyclohexylphenyl)piperazin-1-yl]piperidin-1-yl]benzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-[4-[4-(4-cyclohexylphenyl)piperazin-1-yl]piperidin-1-yl]benzoate
PubChem CID20655239
Molecular FormulaC34H40N6O2
Molecular Weight564.73 g/mol
Exact Mass564.32
IUPAC Namebenzotriazol-1-yl 4-[4-[4-(4-cyclohexylphenyl)piperazin-1-yl]piperidin-1-yl]benzoate
SMILESO=C(On1nnc2ccccc21)c1ccc(N2CCC(N3CCN(c4ccc(C5CCCCC5)cc4)CC3)CC2)cc1
InChIInChI=1S/C34H40N6O2/c41-34(42-40-33-9-5-4-8-32(33)35-36-40)28-12-16-29(17-13-28)37-20-18-31(19-21-37)39-24-22-38(23-25-39)30-14-10-27(11-15-30)26-6-2-1-3-7-26/h4-5,8-17,26,31H,1-3,6-7,18-25H2
InChIKeyKRZNXHNJFIMBEG-UHFFFAOYSA-N
XLogP5.54
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 4-[4-[4-(4-cyclohexylphenyl)piperazin-1-yl]piperidin-1-yl]benzoate?
The IUPAC name of benzotriazol-1-yl 4-[4-[4-(4-cyclohexylphenyl)piperazin-1-yl]piperidin-1-yl]benzoate (CID 20655239) is benzotriazol-1-yl 4-[4-[4-(4-cyclohexylphenyl)piperazin-1-yl]piperidin-1-yl]benzoate.
What is the SMILES notation for benzotriazol-1-yl 4-[4-[4-(4-cyclohexylphenyl)piperazin-1-yl]piperidin-1-yl]benzoate?
The canonical SMILES for benzotriazol-1-yl 4-[4-[4-(4-cyclohexylphenyl)piperazin-1-yl]piperidin-1-yl]benzoate is O=C(On1nnc2ccccc21)c1ccc(N2CCC(N3CCN(c4ccc(C5CCCCC5)cc4)CC3)CC2)cc1.
What is the InChIKey of benzotriazol-1-yl 4-[4-[4-(4-cyclohexylphenyl)piperazin-1-yl]piperidin-1-yl]benzoate?
The InChIKey is KRZNXHNJFIMBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O2/c41-34(42-40-33-9-5-4-8-32(33)35-36-40)28-12-16-29(17-13-28)37-20-18-31(19-21-37)39-24-22-38(23-25-39)30-14-10-27(11-15-30)26-6-2-1-3-7-26/h4-5,8-17,26,31H,1-3,6-7,18-25H2.
What are the key properties of benzotriazol-1-yl 4-[4-[4-(4-cyclohexylphenyl)piperazin-1-yl]piperidin-1-yl]benzoate?
benzotriazol-1-yl 4-[4-[4-(4-cyclohexylphenyl)piperazin-1-yl]piperidin-1-yl]benzoate has a molecular weight of 564.73 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 4-[4-[4-(4-cyclohexylphenyl)piperazin-1-yl]piperidin-1-yl]benzoate is sourced from PubChem (CID 20655239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).